General Information of the Compound
| Compound ID |
CP0577753
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-(4-methoxybenzoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C40H59NO6
|
||||||||||||||||||
| Molecular Weight |
649.913
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(cc1)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@@]4(CC[C@@]32C)C(=O)NCC(O)=O)C(C)C)C1(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C40H59NO6/c1-24(2)27-15-20-40(35(45)41-23-32(42)43)22-21-38(6)28(33(27)40)13-14-30-37(5)18-17-31(36(3,4)29(37)16-19-39(30,38)7)47-34(44)25-9-11-26(46-8)12-10-25/h9-12,24,27-31,33H,13-23H2,1-8H3,(H,41,45)(H,42,43)/t27-,28+,29-,30+,31+,33+,37-,38+,39+,40-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BJZRSGZHBCZSOL-ZFWQMRESSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound